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1-Methylnipecotinic Acid Methyl Ester
CAS: 1690-72-8 | C8H15NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1690-72-8
Molecular Formula:
C8H15NO2
Molecular Mass:
157.21 g/mol
Names and Synonyms:
1-Methylnipecotinic Acid Methyl Ester
3-Piperidinecarboxylic acid, 1-methyl-, methyl ester
Nipecotic acid, 1-methyl-, methyl ester
Dihydroarecaidine, methyl ester
Dihydroarecoline
1-Methylnipecotinic acid methyl ester
Methyl N-methylnipecotate
Methyl 1-methylpiperidine-3-carboxylate
Identifiers:
SMILES:
COC(=O)C1CCCN(C)C1
InChI:
InChI=1S/C8H15NO2/c1-9-5-3-4-7(6-9)8(10)11-2/h7H,3-6H2,1-2H3
Key Properties
Boiling Point
93-94 °C @ Press: 16 Torr
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 157.21 g/mol | CAS Common Chemistry |
| 157.213 g/mol | RDKit | |
| 157.11027872 g/mol | RDKit | |
| Boiling Point | 93-94 °C @ Press: 16 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)C1CN(C)CCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H15NO2/c1-9-5-3-4-7(6-9)8(10)11-2/h7H,3-6H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LLEOWWWENNCINW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Methylnipecotinic acid methyl ester | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 29.54 Ų | RDKit |
| LogP | 0.5011999999999999 | RDKit |
| Molar Refractivity | 42.23700000000001 | RDKit |
